tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate

C45H65N7O7 — CID 153484989

IUPACtert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1
InChIInChI=1S/C45H65N7O7/c1-43(2,3)57-39(53)30-51(37-18-10-11-19-38(37)52(31-40(54)58-44(4,5)6)32-41(55)59-45(7,8)9)29-36-21-20-33(26-49-36)42(56)48-24-25-50(27-34-16-12-14-22-46-34)28-35-17-13-15-23-47-35/h12-17,20-23,26,37-38H,10-11,18-19,24-25,27-32H2,1-9H3,(H,48,56)
InChIKeyIFSKKFJBBJOIOK-UHFFFAOYSA-N
MW816.06 g/mol
LogP5.74
Rot. Bonds18

About tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate

tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate (PubChem CID 153484989) has the molecular formula C45H65N7O7 and a molecular weight of 816.06 g/mol. Its IUPAC name is tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate
PubChem CID153484989
Molecular FormulaC45H65N7O7
Molecular Weight816.06 g/mol
Exact Mass815.49
IUPAC Nametert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1
InChIInChI=1S/C45H65N7O7/c1-43(2,3)57-39(53)30-51(37-18-10-11-19-38(37)52(31-40(54)58-44(4,5)6)32-41(55)59-45(7,8)9)29-36-21-20-33(26-49-36)42(56)48-24-25-50(27-34-16-12-14-22-46-34)28-35-17-13-15-23-47-35/h12-17,20-23,26,37-38H,10-11,18-19,24-25,27-32H2,1-9H3,(H,48,56)
InChIKeyIFSKKFJBBJOIOK-UHFFFAOYSA-N
XLogP5.74
TPSA156.39 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate with MolForge

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Related Compounds

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CID 155554906
methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate (CID 153484989) is tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1.
What is the InChIKey of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate?
The InChIKey is IFSKKFJBBJOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N7O7/c1-43(2,3)57-39(53)30-51(37-18-10-11-19-38(37)52(31-40(54)58-44(4,5)6)32-41(55)59-45(7,8)9)29-36-21-20-33(26-49-36)42(56)48-24-25-50(27-34-16-12-14-22-46-34)28-35-17-13-15-23-47-35/h12-17,20-23,26,37-38H,10-11,18-19,24-25,27-32H2,1-9H3,(H,48,56).
What are the key properties of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate?
tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate has a molecular weight of 816.06 g/mol, XLogP of 5.74, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate is sourced from PubChem (CID 153484989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).